Molecule

ID:87688

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BClN₂O₄
Molecular Mass
314.5729
Exact Mass
314.12046521
Charge
0
InChI
InChI=1S/C13H19BN2O4.ClH/c17-9-8-15-4-6-16(7-5-15)13(18)11-2-1-3-12(10-11)14(19)20;/h1-3,10,17,19-20H,4-9H2;1H
InChIKey
RDZDATLSEKCDFB-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)c1cccc(c1)B(O)O.Cl
Isomeric Smiles
B(c1cc(ccc1)C(=O)N1CCN(CC1)CCO)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.612232
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3144568
LogD (pH = 7.4)
-0.25129622
Log P
-0.1579
Molar Refractivity
71.8177
Polarizability
28.854614
Polar Surface Area
84.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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